3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide

C30H27F2N7O — CID 18385079

IUPAC3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\N)c1cccc(Cn2cc(-n3c(-c4cn(C)c5ccc(F)cc45)n[nH]c3=O)c3cc(F)ccc32)c1
InChIInChI=1S/C30H27F2N7O/c1-17(2)34-28(33)19-6-4-5-18(11-19)14-38-16-27(23-13-21(32)8-10-26(23)38)39-29(35-36-30(39)40)24-15-37(3)25-9-7-20(31)12-22(24)25/h4-13,15-17H,14H2,1-3H3,(H2,33,34)(H,36,40)
InChIKeyIKLOHVDEXKSLDB-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.11
Rot. Bonds6

About 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide

3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 18385079) has the molecular formula C30H27F2N7O and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide
PubChem CID18385079
Molecular FormulaC30H27F2N7O
Molecular Weight539.59 g/mol
Exact Mass539.22
IUPAC Name3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\N)c1cccc(Cn2cc(-n3c(-c4cn(C)c5ccc(F)cc45)n[nH]c3=O)c3cc(F)ccc32)c1
InChIInChI=1S/C30H27F2N7O/c1-17(2)34-28(33)19-6-4-5-18(11-19)14-38-16-27(23-13-21(32)8-10-26(23)38)39-29(35-36-30(39)40)24-15-37(3)25-9-7-20(31)12-22(24)25/h4-13,15-17H,14H2,1-3H3,(H2,33,34)(H,36,40)
InChIKeyIKLOHVDEXKSLDB-UHFFFAOYSA-N
XLogP5.11
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide with MolForge

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Related Compounds

3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N,N-dimethylbenzenecarboximidamide
CID 18337794
3-(5-fluoro-1-methylindol-3-yl)-4-[5-fluoro-1-[[3-(morpholine-4-carboximidoyl)phenyl]methyl]indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385049
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385240
3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide
CID 18385252
5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
CID 18385176
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385087
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 142029456
4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide
CID 18385026
2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one
CID 18385055
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 172816433
4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
CID 174453137

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide (CID 18385079) is 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide is CC(C)/N=C(\N)c1cccc(Cn2cc(-n3c(-c4cn(C)c5ccc(F)cc45)n[nH]c3=O)c3cc(F)ccc32)c1.
What is the InChIKey of 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is IKLOHVDEXKSLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O/c1-17(2)34-28(33)19-6-4-5-18(11-19)14-38-16-27(23-13-21(32)8-10-26(23)38)39-29(35-36-30(39)40)24-15-37(3)25-9-7-20(31)12-22(24)25/h4-13,15-17H,14H2,1-3H3,(H2,33,34)(H,36,40).
What are the key properties of 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide?
3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 539.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 18385079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).